Published April 29, 2026
| Version v1.0
Dataset
Open
XUQXIS
Description
Excited state energies, ORCA output file and optimised ground state geometry of XUQXIS. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(65.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201500479 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.205 |
| E(S2) SA-CASSCF / eV | 5.419 |
| E(T1) SA-CASSCF / eV | 3.575 |
| E(T2) SA-CASSCF / eV | 4.302 |
| f(S1) SA-CASSCF | 0.072808034 |
| f(S2) SA-CASSCF | 0.325370866 |
| E(S1) SC-NEVPT2 / eV | 3.902 |
| E(S2) SC-NEVPT2 / eV | 3.957 |
| E(T1) SC-NEVPT2 / eV | 2.708 |
| E(T2) SC-NEVPT2 / eV | 3.794 |
| f(S1) SC-NEVPT2 | 0.055350972 |
| f(S2) SC-NEVPT2 | 0.234304224 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XUQXIS |
| SMILES | O=C1N(CCP(c2ccccc2)c2ccccc2)C(=O)c2cccc3cccc1c23 |
| InChI | InChI=1S/C26H20NO2P/c28-25-22-15-7-9-19-10-8-16-23(24(19)22)26(29)27(25)17-18-30(20-11-3-1-4-12-20)21-13-5-2-6-14-21/h1-16H,17-18H2 |
| Molecular Formula | C26 H20 N1 O2 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XUQXIS&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |